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Ligand

NameCMLDBU00002173
Molecular formulaC37H46N4O4
IUPAC namemethyl (2S,5S,6S)-1-[4-[(E)-[(2S)-1-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)propan-2-yl]oxyiminomethyl]benzoyl]-5-methyl-6-(4-methylphenyl)piperidine-2-carboxylate
Molecular weight610.799
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP7.3
SynonymsMLS000439076
CHEMBL3194627
CCG-101514
NCGC00181655-01
SMR000113079
[ Show all ]
Inchi KeyAGNFQBIQIBOCMT-KMMWKWRGSA-N
Inchi IDInChI=1S/C37H46N4O4/c1-24-10-15-30(16-11-24)35-25(2)12-19-33(37(43)44-6)41(35)36(42)31-17-13-29(14-18-31)22-38-45-27(4)23-40-20-8-7-9-32-34(40)21-26(3)28(5)39-32/h10-11,13-18,21-22,25,27,33,35H,7-9,12,19-20,23H2,1-6H3/b38-22+/t25-,27-,33-,35-/m0/s1
PubChem CID9556025
ChEMBLCHEMBL3194627
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

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Total entries: 1
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GLASS IDNameUniProtGeneSpeciesLength
5043Neuropeptide S receptorQ6W5P4NPSR1Homo sapiens (Human)371

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